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compomics / ms2pip

MS²PIP: Fast and accurate peptide spectrum prediction for multiple fragmentation methods, instruments, and labeling techniques.
https://ms2pip.readthedocs.io
Apache License 2.0
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Add command line interface to predict and plot a single peptide spectrum #136

Closed RalfG closed 3 years ago

RalfG commented 3 years ago

With ms2pip-single-prediction a single peptide spectrum can be predicted with MS²PIP and plotted with spectrum_utils. For instance:

ms2pip-single-prediction "PGAQANPYSR" "-" 3 --model TMT

will write the following image to a file:

PGAQANPYSR-3-TMT

RalfG commented 3 years ago

Tests fail because rdkit cannot be imported (cannot be installed with pip). See bittremieux/spectrum_utils#14

RalfG commented 3 years ago

RDKit issue has been fixed.